MMsINC Database Search


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MMsINC code: MMs02418247

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

O1CC(O)C(N)C(O)C1OC

InChI:

InChI=1/C6H13NO4/c1-10-6-5(9)4(7)3(8)2-11-6/h3-6,8-9H,2,7H2,1H3/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4999 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 0.80833	SlogP: -1.9618	Reactive groups: 0

Topological Properties
Globularity: 0.183174	Sterimol/B1: 3.22872	Sterimol/B2: 3.24546	Sterimol/B3: 3.28096
Sterimol/B4: 4.92891	Sterimol/L: 10.6388

Surface and Volume Properties
Accessible surface: 339.134	Positive charged surface: 281.846	Negative charged surface: 57.2878	Volume: 147.5
Hydrophobic surface: 192.084	Hydrophilic surface: 147.05

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.